Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Hideo Nagashima' _publ_contact_author_address ; Institute for Materials Chemistry and Engineering Kyushu University Kasuga 816-8580 JAPAN ; _publ_contact_author_email NAGASIMA@CM.KYUSHU-U.AC.JP _publ_section_title ; Experimental and theoretical aspects of the haptotropic rearrangement of diiron and diruthenium carbonyl complexes bound to 4,6,8-trimethylazulene ; loop_ _publ_author_name 'Hideo Nagashima' 'Keiko Ideta' 'Koichi Mogi' 'Kazuhiro Tsuchiya' #============================================================================== data___tuchi72 _database_code_depnum_ccdc_archive 'CCDC 284581' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C18 H14 Fe2 O5 ' _chemical_formula_moiety 'C18 H14 Fe2 O5 ' _chemical_formula_weight 422.00 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 11.1421(19) _cell_length_b 13.0886(18) _cell_length_c 11.895(2) _cell_angle_alpha 90.0000(7) _cell_angle_beta 106.3366(8) _cell_angle_gamma 90.0000(7) _cell_volume 1664.7(5) _cell_formula_units_Z 4 _cell_measurement_reflns_used 5036 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 123.1 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.09 _exptl_crystal_density_diffrn 1.684 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 856.00 _exptl_absorpt_coefficient_mu 1.766 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.786 _exptl_absorpt_correction_T_max 0.853 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 13036 _diffrn_reflns_av_R_equivalents 0.030 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.977 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.976 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 13 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3727 _reflns_number_gt 3118 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0270 _refine_ls_wR_factor_ref 0.0740 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 3720 _refine_ls_number_parameters 240 _refine_ls_goodness_of_fit_ref 1.000 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0003Fo^2^ + 1.0800\s(Fo^2^)]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.65 _refine_diff_density_min -0.28 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Fe Fe 0.346 0.844 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe(1) Fe 0.63327(3) 0.11865(2) 0.30299(2) 0.01898(7) Uani 1.00 1 d . . . Fe(2) Fe 0.50512(2) 0.28330(2) 0.36200(2) 0.01509(7) Uani 1.00 1 d . . . O(1) O 0.86862(15) 0.21636(11) 0.30447(16) 0.0376(4) Uani 1.00 1 d . . . O(2) O 0.73127(16) 0.00724(11) 0.52133(13) 0.0383(4) Uani 1.00 1 d . . . O(3) O 0.49802(17) 0.13814(12) 0.54812(14) 0.0378(4) Uani 1.00 1 d . . . O(4) O 0.38965(16) 0.42890(11) 0.48628(14) 0.0353(4) Uani 1.00 1 d . . . O(5) O 0.75848(13) 0.36786(10) 0.44361(12) 0.0258(3) Uani 1.00 1 d . . . C(1) C 0.6018(2) 0.06235(14) 0.13121(17) 0.0256(5) Uani 1.00 1 d . . . C(2) C 0.5539(2) -0.00699(15) 0.19791(19) 0.0288(5) Uani 1.00 1 d . . . C(3) C 0.46220(19) 0.04328(14) 0.23916(17) 0.0238(4) Uani 1.00 1 d . . . C(4) C 0.44985(17) 0.14637(13) 0.19597(15) 0.0165(4) Uani 1.00 1 d . . . C(5) C 0.36174(17) 0.21947(13) 0.21948(15) 0.0160(4) Uani 1.00 1 d . . . C(6) C 0.37459(17) 0.32567(14) 0.20809(15) 0.0173(4) Uani 1.00 1 d . . . C(7) C 0.48473(18) 0.37624(13) 0.20017(16) 0.0181(4) Uani 1.00 1 d . . . C(8) C 0.55717(19) 0.34575(15) 0.11975(17) 0.0220(4) Uani 1.00 1 d . . . C(9) C 0.5737(2) 0.25254(16) 0.07920(18) 0.0254(5) Uani 1.00 1 d . . . C(10) C 0.54047(18) 0.15868(14) 0.13047(16) 0.0190(4) Uani 1.00 1 d . . . C(11) C 0.24039(18) 0.17781(15) 0.23414(17) 0.0242(5) Uani 1.00 1 d . . . C(12) C 0.49180(19) 0.49077(13) 0.22286(18) 0.0237(4) Uani 1.00 1 d . . . C(13) C 0.6524(2) 0.24044(18) -0.0046(2) 0.0342(6) Uani 1.00 1 d . . . C(14) C 0.7765(2) 0.17954(14) 0.30845(19) 0.0266(5) Uani 1.00 1 d . . . C(15) C 0.69280(19) 0.05331(14) 0.43641(19) 0.0271(5) Uani 1.00 1 d . . . C(16) C 0.50196(19) 0.18987(15) 0.47150(17) 0.0244(4) Uani 1.00 1 d . . . C(17) C 0.43511(19) 0.37350(14) 0.43587(16) 0.0216(4) Uani 1.00 1 d . . . C(18) C 0.66266(18) 0.32970(13) 0.41070(15) 0.0196(4) Uani 1.00 1 d . . . H(1) H 0.5980 0.4000 0.0922 0.027 Uiso 1.00 1 c R . . H(2) H 0.1910 0.1524 0.1609 0.030 Uiso 1.00 1 c R . . H(3) H 0.5753 0.5087 0.2638 0.028 Uiso 1.00 1 c R . . H(4) H 0.6645 0.0483 0.0933 0.030 Uiso 1.00 1 c R . . H(5) H 0.5793 -0.0762 0.2127 0.032 Uiso 1.00 1 c R . . H(6) H 0.4148 0.0133 0.2856 0.027 Uiso 1.00 1 c R . . H(7) H 0.3074 0.3675 0.2151 0.021 Uiso 1.00 1 c R . . H(8) H 0.2575 0.1240 0.2900 0.029 Uiso 1.00 1 c R . . H(9) H 0.1963 0.2307 0.2601 0.029 Uiso 1.00 1 c R . . H(10) H 0.4673 0.5263 0.1504 0.028 Uiso 1.00 1 c R . . H(11) H 0.4376 0.5088 0.2687 0.028 Uiso 1.00 1 c R . . H(12) H 0.6110 0.1959 -0.0664 0.044 Uiso 1.00 1 c R . . H(13) H 0.6640 0.3052 -0.0360 0.044 Uiso 1.00 1 c R . . H(14) H 0.7317 0.2125 0.0353 0.044 Uiso 1.00 1 c R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Fe(1) 0.02016(15) 0.01291(14) 0.01992(15) 0.00207(10) -0.00083(11) -0.00019(9) Fe(2) 0.01789(15) 0.01428(14) 0.01267(14) -0.00113(9) 0.00360(10) 0.00018(9) O(1) 0.0250(8) 0.0275(8) 0.0592(11) -0.0035(6) 0.0103(7) -0.0056(7) O(2) 0.0436(9) 0.0280(7) 0.0295(8) 0.0006(6) -0.0121(7) 0.0103(6) O(3) 0.0490(10) 0.0362(8) 0.0293(8) -0.0069(7) 0.0129(7) 0.0132(6) O(4) 0.0416(9) 0.0310(8) 0.0425(9) -0.0095(6) 0.0272(7) -0.0164(6) O(5) 0.0226(7) 0.0267(7) 0.0255(7) -0.0052(5) 0.0026(6) -0.0002(5) C(1) 0.0266(10) 0.0239(9) 0.0235(10) 0.0041(8) 0.0027(8) -0.0090(7) C(2) 0.0336(11) 0.0136(9) 0.0327(11) 0.0013(7) -0.0013(9) -0.0069(7) C(3) 0.0270(10) 0.0160(8) 0.0237(9) -0.0065(7) -0.0004(8) -0.0006(7) C(4) 0.0177(8) 0.0163(8) 0.0129(8) -0.0022(6) 0.0002(6) -0.0010(6) C(5) 0.0159(8) 0.0202(9) 0.0107(8) -0.0027(6) 0.0015(6) 0.0012(6) C(6) 0.0179(8) 0.0192(9) 0.0139(8) 0.0024(6) 0.0031(7) 0.0008(6) C(7) 0.0192(9) 0.0159(8) 0.0182(8) 0.0023(6) 0.0035(7) 0.0045(6) C(8) 0.0268(10) 0.0208(9) 0.0210(9) -0.0018(7) 0.0108(8) 0.0070(7) C(9) 0.0286(10) 0.0297(10) 0.0224(10) 0.0039(8) 0.0144(8) 0.0036(7) C(10) 0.0197(9) 0.0202(9) 0.0160(8) 0.0013(7) 0.0032(7) -0.0025(6) C(11) 0.0222(10) 0.0316(10) 0.0195(9) -0.0080(8) 0.0071(7) -0.0002(7) C(12) 0.0258(10) 0.0147(8) 0.0298(10) 0.0022(7) 0.0067(8) 0.0040(7) C(13) 0.0405(13) 0.0381(12) 0.0320(12) 0.0043(10) 0.0231(10) 0.0007(9) C(14) 0.0272(11) 0.0158(9) 0.0320(11) 0.0053(7) 0.0008(8) -0.0033(7) C(15) 0.0247(10) 0.0178(9) 0.0319(11) -0.0022(7) -0.0034(8) -0.0036(8) C(16) 0.0259(10) 0.0238(9) 0.0213(9) -0.0064(7) 0.0032(8) -0.0017(7) C(17) 0.0252(10) 0.0215(9) 0.0195(9) -0.0080(7) 0.0087(7) -0.0021(7) C(18) 0.0259(10) 0.0182(9) 0.0145(8) 0.0017(7) 0.0056(7) 0.0030(6) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Fe(1) Fe(2) 2.7820(3) yes . . Fe(1) C(1) 2.107(2) yes . . Fe(1) C(2) 2.1039(19) yes . . Fe(1) C(3) 2.0901(19) yes . . Fe(1) C(4) 2.1131(16) yes . . Fe(1) C(10) 2.0883(17) yes . . Fe(1) C(14) 1.768(2) yes . . Fe(1) C(15) 1.760(2) yes . . Fe(2) C(5) 2.1449(15) yes . . Fe(2) C(6) 2.0680(15) yes . . Fe(2) C(7) 2.2340(18) yes . . Fe(2) C(16) 1.794(2) yes . . Fe(2) C(17) 1.778(2) yes . . Fe(2) C(18) 1.7926(18) yes . . O(1) C(14) 1.147(2) yes . . O(2) C(15) 1.151(2) yes . . O(3) C(16) 1.146(2) yes . . O(4) C(17) 1.146(2) yes . . O(5) C(18) 1.143(2) yes . . C(1) C(2) 1.406(3) yes . . C(1) C(10) 1.433(2) yes . . C(2) C(3) 1.414(3) yes . . C(3) C(4) 1.437(2) yes . . C(4) C(5) 1.453(2) yes . . C(4) C(10) 1.447(3) yes . . C(5) C(6) 1.408(2) yes . . C(5) C(11) 1.513(2) yes . . C(6) C(7) 1.421(2) yes . . C(7) C(8) 1.470(3) yes . . C(7) C(12) 1.521(2) yes . . C(8) C(9) 1.343(2) yes . . C(9) C(10) 1.465(2) yes . . C(9) C(13) 1.511(3) yes . . C(1) H(4) 0.9500 no . . C(2) H(5) 0.9500 no . . C(3) H(6) 0.9500 no . . C(6) H(7) 0.9500 no . . C(8) H(1) 0.9500 no . . C(11) H(2) 0.9500 no . . C(11) H(8) 0.9501 no . . C(11) H(9) 0.9499 no . . C(12) H(3) 0.9500 no . . C(12) H(10) 0.9500 no . . C(12) H(11) 0.9500 no . . C(13) H(12) 0.9500 no . . C(13) H(13) 0.9500 no . . C(13) H(14) 0.9500 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 C(1) Fe(1) Fe(2) 123.95(5) yes . . . C(2) Fe(1) Fe(2) 126.56(6) yes . . . C(3) Fe(1) Fe(2) 88.68(5) yes . . . C(4) Fe(1) Fe(2) 62.67(4) yes . . . Fe(1) Fe(2) C(5) 79.62(5) yes . . . C(10) Fe(1) Fe(2) 84.62(5) yes . . . C(14) Fe(1) Fe(2) 99.41(6) yes . . . C(15) Fe(1) Fe(2) 103.82(7) yes . . . Fe(1) Fe(2) C(16) 76.79(7) yes . . . Fe(1) Fe(2) C(18) 79.55(5) yes . . . Fe(1) Fe(2) C(6) 105.51(5) yes . . . Fe(1) Fe(2) C(7) 98.01(5) yes . . . Fe(1) Fe(2) C(17) 165.22(5) yes . . . Fe(1) C(1) C(2) 70.39(12) yes . . . C(2) Fe(1) C(1) 39.01(8) yes . . . C(3) Fe(1) C(1) 66.21(8) yes . . . C(4) Fe(1) C(1) 66.85(7) yes . . . Fe(1) C(1) C(10) 69.34(10) yes . . . C(10) Fe(1) C(1) 39.95(7) yes . . . C(14) Fe(1) C(1) 95.48(9) yes . . . C(15) Fe(1) C(1) 128.48(8) yes . . . Fe(1) C(2) C(1) 70.60(11) yes . . . Fe(1) C(2) C(3) 69.77(11) yes . . . C(3) Fe(1) C(2) 39.41(8) yes . . . C(4) Fe(1) C(2) 66.59(7) yes . . . C(10) Fe(1) C(2) 66.62(7) yes . . . C(14) Fe(1) C(2) 126.73(10) yes . . . C(15) Fe(1) C(2) 98.32(8) yes . . . Fe(1) C(3) C(2) 70.82(11) yes . . . Fe(1) C(3) C(4) 70.88(10) yes . . . C(4) Fe(1) C(3) 39.97(6) yes . . . C(10) Fe(1) C(3) 67.21(7) yes . . . C(14) Fe(1) C(3) 161.32(9) yes . . . C(15) Fe(1) C(3) 99.91(8) yes . . . Fe(1) C(4) C(3) 69.16(9) yes . . . Fe(1) C(4) C(5) 126.04(11) yes . . . Fe(1) C(4) C(10) 68.93(9) yes . . . C(10) Fe(1) C(4) 40.30(8) yes . . . C(14) Fe(1) C(4) 130.89(8) yes . . . C(15) Fe(1) C(4) 133.00(9) yes . . . Fe(1) C(10) C(1) 70.72(10) yes . . . Fe(1) C(10) C(4) 70.77(9) yes . . . Fe(1) C(10) C(9) 120.42(12) yes . . . C(14) Fe(1) C(10) 96.62(8) yes . . . C(15) Fe(1) C(10) 164.75(7) yes . . . Fe(1) C(14) O(1) 175.3(2) yes . . . C(15) Fe(1) C(14) 94.51(9) yes . . . Fe(1) C(15) O(2) 177.45(17) yes . . . Fe(2) C(5) C(4) 90.87(10) yes . . . C(16) Fe(2) C(5) 98.39(7) yes . . . C(18) Fe(2) C(5) 146.23(8) yes . . . Fe(2) C(5) C(6) 67.55(8) yes . . . C(6) Fe(2) C(5) 38.99(6) yes . . . C(7) Fe(2) C(5) 70.03(6) yes . . . Fe(2) C(5) C(11) 122.71(13) yes . . . C(17) Fe(2) C(5) 108.45(7) yes . . . Fe(2) C(6) C(5) 73.46(9) yes . . . C(16) Fe(2) C(6) 132.29(8) yes . . . C(18) Fe(2) C(6) 125.18(7) yes . . . Fe(2) C(6) C(7) 77.18(9) yes . . . C(7) Fe(2) C(6) 38.32(7) yes . . . C(17) Fe(2) C(6) 87.84(7) yes . . . C(16) Fe(2) C(7) 168.15(7) yes . . . C(18) Fe(2) C(7) 86.96(7) yes . . . Fe(2) C(7) C(6) 64.50(9) yes . . . Fe(2) C(7) C(8) 118.14(12) yes . . . Fe(2) C(7) C(12) 113.33(12) yes . . . C(17) Fe(2) C(7) 96.42(7) yes . . . C(18) Fe(2) C(16) 102.34(8) yes . . . Fe(2) C(16) O(3) 173.19(19) yes . . . C(17) Fe(2) C(16) 89.59(9) yes . . . C(18) Fe(2) C(17) 98.12(8) yes . . . Fe(2) C(17) O(4) 177.51(17) yes . . . Fe(2) C(18) O(5) 173.58(16) yes . . . C(1) C(2) C(3) 108.76(17) yes . . . C(10) C(1) C(2) 108.4(2) yes . . . C(1) C(10) C(4) 107.61(16) yes . . . C(1) C(10) C(9) 124.4(2) yes . . . C(2) C(3) C(4) 108.59(18) yes . . . C(3) C(4) C(5) 123.47(18) yes . . . C(3) C(4) C(10) 106.61(16) yes . . . C(10) C(4) C(5) 129.91(16) yes . . . C(4) C(5) C(6) 122.62(18) yes . . . C(4) C(5) C(11) 117.32(15) yes . . . C(4) C(10) C(9) 127.86(17) yes . . . C(5) C(6) C(7) 125.42(17) yes . . . C(11) C(5) C(6) 119.04(16) yes . . . C(6) C(7) C(8) 124.02(16) yes . . . C(6) C(7) C(12) 116.74(17) yes . . . C(7) C(8) C(9) 129.5(2) yes . . . C(12) C(7) C(8) 111.87(17) yes . . . C(8) C(9) C(10) 122.4(2) yes . . . C(8) C(9) C(13) 119.7(2) yes . . . C(13) C(9) C(10) 116.66(18) yes . . . Fe(1) C(1) H(4) 125.7316 no . . . Fe(1) C(2) H(5) 125.5534 no . . . Fe(1) C(3) H(6) 125.6870 no . . . Fe(2) C(6) H(7) 116.8754 no . . . H(4) C(1) C(2) 126.1044 no . . . C(1) C(2) H(5) 125.4090 no . . . H(4) C(1) C(10) 125.5147 no . . . H(5) C(2) C(3) 125.8341 no . . . C(2) C(3) H(6) 125.6923 no . . . H(6) C(3) C(4) 125.6909 no . . . C(5) C(6) H(7) 117.1567 no . . . C(5) C(11) H(8) 109.7752 no . . . C(5) C(11) H(9) 109.6231 no . . . C(5) C(11) H(2) 109.0705 no . . . H(7) C(6) C(7) 117.0231 no . . . C(7) C(8) H(1) 115.1777 no . . . C(7) C(12) H(3) 109.2264 no . . . C(7) C(12) H(11) 109.6926 no . . . C(7) C(12) H(10) 109.5547 no . . . H(1) C(8) C(9) 115.3285 no . . . C(9) C(13) H(14) 109.9670 no . . . C(9) C(13) H(12) 109.1927 no . . . C(9) C(13) H(13) 109.5093 no . . . H(8) C(11) H(2) 109.3885 no . . . H(9) C(11) H(2) 109.5006 no . . . H(9) C(11) H(8) 109.4686 no . . . H(11) C(12) H(3) 109.4057 no . . . H(10) C(12) H(3) 109.4790 no . . . H(11) C(12) H(10) 109.4684 no . . . H(14) C(13) H(12) 109.4119 no . . . H(13) C(13) H(12) 109.4747 no . . . H(14) C(13) H(13) 109.2711 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C(1) Fe(1) Fe(2) C(5) 32.78(5) ? . . . . C(1) Fe(1) Fe(2) C(6) 3.34(6) ? . . . . C(1) Fe(1) Fe(2) C(7) -35.10(5) ? . . . . C(1) Fe(1) Fe(2) C(16) 134.05(6) ? . . . . C(1) Fe(1) Fe(2) C(17) 157.4(2) ? . . . . C(1) Fe(1) Fe(2) C(18) -120.49(6) ? . . . . C(2) Fe(1) Fe(2) C(5) -15.38(5) ? . . . . C(2) Fe(1) Fe(2) C(6) -44.82(6) ? . . . . C(2) Fe(1) Fe(2) C(7) -83.27(4) ? . . . . C(2) Fe(1) Fe(2) C(16) 85.89(6) ? . . . . C(2) Fe(1) Fe(2) C(17) 109.2(2) ? . . . . C(2) Fe(1) Fe(2) C(18) -168.66(6) ? . . . . C(3) Fe(1) Fe(2) C(5) -27.09(5) ? . . . . C(3) Fe(1) Fe(2) C(6) -56.53(5) ? . . . . C(3) Fe(1) Fe(2) C(7) -94.98(4) ? . . . . C(3) Fe(1) Fe(2) C(16) 74.18(6) ? . . . . C(3) Fe(1) Fe(2) C(17) 97.5(2) ? . . . . C(3) Fe(1) Fe(2) C(18) 179.64(5) ? . . . . C(4) Fe(1) Fe(2) C(5) 4.59(5) ? . . . . C(4) Fe(1) Fe(2) C(6) -24.85(5) ? . . . . C(4) Fe(1) Fe(2) C(7) -63.30(4) ? . . . . C(4) Fe(1) Fe(2) C(16) 105.86(6) ? . . . . C(4) Fe(1) Fe(2) C(17) 129.2(2) ? . . . . C(4) Fe(1) Fe(2) C(18) -148.69(6) ? . . . . C(10) Fe(1) Fe(2) C(5) 40.14(5) ? . . . . C(10) Fe(1) Fe(2) C(6) 10.70(5) ? . . . . C(10) Fe(1) Fe(2) C(7) -27.75(4) ? . . . . C(10) Fe(1) Fe(2) C(16) 141.41(6) ? . . . . C(10) Fe(1) Fe(2) C(17) 164.7(2) ? . . . . C(10) Fe(1) Fe(2) C(18) -113.14(5) ? . . . . C(14) Fe(1) Fe(2) C(5) 135.98(5) ? . . . . C(14) Fe(1) Fe(2) C(6) 106.54(5) ? . . . . C(14) Fe(1) Fe(2) C(7) 68.09(4) ? . . . . C(14) Fe(1) Fe(2) C(16) -122.75(6) ? . . . . C(14) Fe(1) Fe(2) C(17) -99.5(2) ? . . . . C(14) Fe(1) Fe(2) C(18) -17.30(5) ? . . . . C(15) Fe(1) Fe(2) C(5) -126.97(5) ? . . . . C(15) Fe(1) Fe(2) C(6) -156.41(5) ? . . . . C(15) Fe(1) Fe(2) C(7) 165.14(4) ? . . . . C(15) Fe(1) Fe(2) C(16) -25.70(6) ? . . . . C(15) Fe(1) Fe(2) C(17) -2.4(2) ? . . . . C(15) Fe(1) Fe(2) C(18) 79.76(6) ? . . . . Fe(2) Fe(1) C(1) C(2) -108.03(11) ? . . . . Fe(2) Fe(1) C(1) C(10) 11.45(14) ? . . . . C(2) Fe(1) C(1) C(10) 119.48(15) ? . . . . C(3) Fe(1) C(1) C(2) -37.13(10) ? . . . . C(3) Fe(1) C(1) C(10) 82.35(11) ? . . . . C(4) Fe(1) C(1) C(2) -80.87(11) ? . . . . C(4) Fe(1) C(1) C(10) 38.61(10) ? . . . . C(10) Fe(1) C(1) C(2) -119.48(15) ? . . . . C(14) Fe(1) C(1) C(2) 146.74(11) ? . . . . C(14) Fe(1) C(1) C(10) -93.78(11) ? . . . . C(15) Fe(1) C(1) C(2) 46.55(14) ? . . . . C(15) Fe(1) C(1) C(10) 166.03(9) ? . . . . Fe(2) Fe(1) C(2) C(1) 100.91(12) ? . . . . Fe(2) Fe(1) C(2) C(3) -18.64(14) ? . . . . C(1) Fe(1) C(2) C(3) -119.54(13) ? . . . . C(3) Fe(1) C(2) C(1) 119.54(14) ? . . . . C(4) Fe(1) C(2) C(1) 81.60(11) ? . . . . C(4) Fe(1) C(2) C(3) -37.94(9) ? . . . . C(10) Fe(1) C(2) C(1) 37.51(10) ? . . . . C(10) Fe(1) C(2) C(3) -82.03(10) ? . . . . C(14) Fe(1) C(2) C(1) -42.93(13) ? . . . . C(14) Fe(1) C(2) C(3) -162.48(9) ? . . . . C(15) Fe(1) C(2) C(1) -144.95(11) ? . . . . C(15) Fe(1) C(2) C(3) 95.51(10) ? . . . . Fe(2) Fe(1) C(3) C(2) 165.12(11) ? . . . . Fe(2) Fe(1) C(3) C(4) 46.58(11) ? . . . . C(1) Fe(1) C(3) C(2) 36.76(10) ? . . . . C(1) Fe(1) C(3) C(4) -81.79(11) ? . . . . C(2) Fe(1) C(3) C(4) -118.54(14) ? . . . . C(4) Fe(1) C(3) C(2) 118.54(15) ? . . . . C(10) Fe(1) C(3) C(2) 80.41(11) ? . . . . C(10) Fe(1) C(3) C(4) -38.14(9) ? . . . . C(14) Fe(1) C(3) C(2) 48.9(2) ? . . . . C(14) Fe(1) C(3) C(4) -69.7(2) ? . . . . C(15) Fe(1) C(3) C(2) -91.08(11) ? . . . . C(15) Fe(1) C(3) C(4) 150.38(10) ? . . . . Fe(2) Fe(1) C(4) C(3) -125.18(12) ? . . . . Fe(2) Fe(1) C(4) C(5) -8.26(13) ? . . . . Fe(2) Fe(1) C(4) C(10) 116.49(10) ? . . . . C(1) Fe(1) C(4) C(3) 80.05(11) ? . . . . C(1) Fe(1) C(4) C(5) -163.03(17) ? . . . . C(1) Fe(1) C(4) C(10) -38.28(8) ? . . . . C(2) Fe(1) C(4) C(3) 37.43(10) ? . . . . C(2) Fe(1) C(4) C(5) 154.35(17) ? . . . . C(2) Fe(1) C(4) C(10) -80.90(9) ? . . . . C(3) Fe(1) C(4) C(5) 116.92(19) ? . . . . C(3) Fe(1) C(4) C(10) -118.33(12) ? . . . . C(10) Fe(1) C(4) C(3) 118.33(13) ? . . . . C(10) Fe(1) C(4) C(5) -124.75(18) ? . . . . C(14) Fe(1) C(4) C(3) 156.59(10) ? . . . . C(14) Fe(1) C(4) C(5) -86.49(17) ? . . . . C(14) Fe(1) C(4) C(10) 38.26(12) ? . . . . C(15) Fe(1) C(4) C(3) -41.73(14) ? . . . . C(15) Fe(1) C(4) C(5) 75.19(17) ? . . . . C(15) Fe(1) C(4) C(10) -160.06(8) ? . . . . Fe(2) Fe(1) C(10) C(1) -170.48(11) ? . . . . Fe(2) Fe(1) C(10) C(4) -53.00(9) ? . . . . Fe(2) Fe(1) C(10) C(9) 70.29(16) ? . . . . C(1) Fe(1) C(10) C(4) 117.48(12) ? . . . . C(1) Fe(1) C(10) C(9) -119.2(2) ? . . . . C(2) Fe(1) C(10) C(1) -36.65(10) ? . . . . C(2) Fe(1) C(10) C(4) 80.83(9) ? . . . . C(2) Fe(1) C(10) C(9) -155.88(18) ? . . . . C(3) Fe(1) C(10) C(1) -79.65(11) ? . . . . C(3) Fe(1) C(10) C(4) 37.83(8) ? . . . . C(3) Fe(1) C(10) C(9) 161.12(18) ? . . . . C(4) Fe(1) C(10) C(1) -117.48(14) ? . . . . C(4) Fe(1) C(10) C(9) 123.3(2) ? . . . . C(14) Fe(1) C(10) C(1) 90.64(11) ? . . . . C(14) Fe(1) C(10) C(4) -151.88(9) ? . . . . C(14) Fe(1) C(10) C(9) -28.59(17) ? . . . . C(15) Fe(1) C(10) C(1) -46.0(3) ? . . . . C(15) Fe(1) C(10) C(4) 71.5(2) ? . . . . C(15) Fe(1) C(10) C(9) -165.18(16) ? . . . . Fe(1) Fe(2) C(5) C(4) -5.93(9) ? . . . . Fe(1) Fe(2) C(5) C(6) -131.17(11) ? . . . . Fe(1) Fe(2) C(5) C(11) 117.80(13) ? . . . . C(6) Fe(2) C(5) C(4) 125.24(15) ? . . . . C(6) Fe(2) C(5) C(11) -111.03(17) ? . . . . C(7) Fe(2) C(5) C(4) 96.62(11) ? . . . . C(7) Fe(2) C(5) C(6) -28.62(10) ? . . . . C(7) Fe(2) C(5) C(11) -139.65(14) ? . . . . C(16) Fe(2) C(5) C(4) -80.75(10) ? . . . . C(16) Fe(2) C(5) C(6) 154.01(11) ? . . . . C(16) Fe(2) C(5) C(11) 42.98(14) ? . . . . C(17) Fe(2) C(5) C(4) -173.14(9) ? . . . . C(17) Fe(2) C(5) C(6) 61.62(12) ? . . . . C(17) Fe(2) C(5) C(11) -49.40(14) ? . . . . C(18) Fe(2) C(5) C(4) 46.79(14) ? . . . . C(18) Fe(2) C(5) C(6) -78.45(14) ? . . . . C(18) Fe(2) C(5) C(11) 170.52(10) ? . . . . Fe(1) Fe(2) C(6) C(5) 50.21(12) ? . . . . Fe(1) Fe(2) C(6) C(7) -83.23(10) ? . . . . C(5) Fe(2) C(6) C(7) -133.44(15) ? . . . . C(7) Fe(2) C(6) C(5) 133.44(15) ? . . . . C(16) Fe(2) C(6) C(5) -35.88(14) ? . . . . C(16) Fe(2) C(6) C(7) -169.32(8) ? . . . . C(17) Fe(2) C(6) C(5) -123.36(11) ? . . . . C(17) Fe(2) C(6) C(7) 103.19(10) ? . . . . C(18) Fe(2) C(6) C(5) 138.22(10) ? . . . . C(18) Fe(2) C(6) C(7) 4.78(13) ? . . . . Fe(1) Fe(2) C(7) C(6) 104.92(10) ? . . . . Fe(1) Fe(2) C(7) C(8) -11.69(13) ? . . . . Fe(1) Fe(2) C(7) C(12) -145.38(13) ? . . . . C(5) Fe(2) C(7) C(6) 29.08(9) ? . . . . C(5) Fe(2) C(7) C(8) -87.52(12) ? . . . . C(5) Fe(2) C(7) C(12) 138.79(14) ? . . . . C(6) Fe(2) C(7) C(8) -116.60(15) ? . . . . C(6) Fe(2) C(7) C(12) 109.71(16) ? . . . . C(16) Fe(2) C(7) C(6) 41.8(3) ? . . . . C(16) Fe(2) C(7) C(8) -74.8(3) ? . . . . C(16) Fe(2) C(7) C(12) 151.54(19) ? . . . . C(17) Fe(2) C(7) C(6) -78.26(10) ? . . . . C(17) Fe(2) C(7) C(8) 165.14(12) ? . . . . C(17) Fe(2) C(7) C(12) 31.45(13) ? . . . . C(18) Fe(2) C(7) C(6) -176.09(10) ? . . . . C(18) Fe(2) C(7) C(8) 67.30(12) ? . . . . C(18) Fe(2) C(7) C(12) -66.39(13) ? . . . . Fe(1) C(1) C(2) C(3) 59.55(14) ? . . . . C(10) C(1) C(2) Fe(1) -59.13(12) ? . . . . C(10) C(1) C(2) C(3) 0.4(2) ? . . . . Fe(1) C(1) C(10) C(4) -61.50(13) ? . . . . Fe(1) C(1) C(10) C(9) 114.25(18) ? . . . . C(2) C(1) C(10) Fe(1) 59.78(12) ? . . . . C(2) C(1) C(10) C(4) -1.72(19) ? . . . . C(2) C(1) C(10) C(9) 174.03(16) ? . . . . Fe(1) C(2) C(3) C(4) 61.13(13) ? . . . . C(1) C(2) C(3) Fe(1) -60.07(13) ? . . . . C(1) C(2) C(3) C(4) 1.1(2) ? . . . . Fe(1) C(3) C(4) C(5) -120.20(16) ? . . . . Fe(1) C(3) C(4) C(10) 59.00(12) ? . . . . C(2) C(3) C(4) Fe(1) -61.09(12) ? . . . . C(2) C(3) C(4) C(5) 178.71(15) ? . . . . C(2) C(3) C(4) C(10) -2.09(18) ? . . . . Fe(1) C(4) C(5) Fe(2) 9.53(17) ? . . . . Fe(1) C(4) C(5) C(6) 73.2(2) ? . . . . Fe(1) C(4) C(5) C(11) -118.52(16) ? . . . . C(3) C(4) C(5) Fe(2) 96.86(15) ? . . . . C(3) C(4) C(5) C(6) 160.53(15) ? . . . . C(3) C(4) C(5) C(11) -31.2(2) ? . . . . C(10) C(4) C(5) Fe(2) -82.13(17) ? . . . . C(10) C(4) C(5) C(6) -18.5(2) ? . . . . C(10) C(4) C(5) C(11) 149.82(16) ? . . . . Fe(1) C(4) C(10) C(1) 61.47(12) ? . . . . Fe(1) C(4) C(10) C(9) -114.09(18) ? . . . . C(3) C(4) C(10) Fe(1) -59.14(10) ? . . . . C(3) C(4) C(10) C(1) 2.32(18) ? . . . . C(3) C(4) C(10) C(9) -173.23(16) ? . . . . C(5) C(4) C(10) Fe(1) 119.98(17) ? . . . . C(5) C(4) C(10) C(1) -178.55(16) ? . . . . C(5) C(4) C(10) C(9) 5.9(2) ? . . . . Fe(2) C(5) C(6) C(7) 60.31(17) ? . . . . C(4) C(5) C(6) Fe(2) -75.83(14) ? . . . . C(4) C(5) C(6) C(7) -15.5(2) ? . . . . C(11) C(5) C(6) Fe(2) 116.07(14) ? . . . . C(11) C(5) C(6) C(7) 176.38(16) ? . . . . Fe(2) C(6) C(7) C(8) 107.97(17) ? . . . . Fe(2) C(6) C(7) C(12) -104.54(15) ? . . . . C(5) C(6) C(7) Fe(2) -58.66(15) ? . . . . C(5) C(6) C(7) C(8) 49.3(2) ? . . . . C(5) C(6) C(7) C(12) -163.19(16) ? . . . . Fe(2) C(7) C(8) C(9) 45.6(2) ? . . . . C(6) C(7) C(8) C(9) -31.2(2) ? . . . . C(12) C(7) C(8) C(9) 179.93(15) ? . . . . C(7) C(8) C(9) C(10) -13.5(3) ? . . . . C(7) C(8) C(9) C(13) 179.46(17) ? . . . . C(8) C(9) C(10) Fe(1) -64.2(2) ? . . . . C(8) C(9) C(10) C(1) -150.66(19) ? . . . . C(8) C(9) C(10) C(4) 24.2(2) ? . . . . C(13) C(9) C(10) Fe(1) 103.21(18) ? . . . . C(13) C(9) C(10) C(1) 16.8(2) ? . . . . C(13) C(9) C(10) C(4) -168.35(16) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Fe(1) O(1) 2.9131(17) ? . . Fe(1) O(2) 2.9101(14) ? . . Fe(1) C(5) 3.1923(18) ? . . Fe(1) C(9) 3.099(2) ? . . Fe(1) C(16) 2.946(2) ? . . Fe(1) C(18) 3.0238(17) ? . . Fe(2) O(3) 2.9353(17) ? . . Fe(2) O(4) 2.9227(17) ? . . Fe(2) O(5) 2.9317(13) ? . . Fe(2) C(3) 3.4409(18) ? . . Fe(2) C(4) 2.6091(17) ? . . Fe(2) C(8) 3.201(2) ? . . Fe(2) C(10) 3.318(2) ? . . Fe(2) C(11) 3.2243(18) ? . . Fe(2) C(12) 3.1618(18) ? . . Fe(2) C(14) 3.532(2) ? . . O(1) O(5) 3.053(2) ? . . O(1) C(9) 3.445(2) ? . 4_555 O(1) C(12) 3.395(2) ? . 2_645 O(1) C(13) 3.382(2) ? . 4_555 O(1) C(15) 3.547(2) ? . . O(1) C(18) 3.270(2) ? . . O(2) O(3) 3.203(2) ? . . O(2) O(3) 3.105(2) ? . 3_656 O(2) C(6) 3.205(2) ? . 4_555 O(2) C(7) 3.383(2) ? . 4_555 O(2) C(12) 3.203(2) ? . 4_555 O(2) C(14) 3.531(2) ? . . O(2) C(16) 3.427(2) ? . . O(3) O(2) 3.105(2) ? . 3_656 O(3) C(3) 3.407(2) ? . 3_656 O(3) C(15) 3.055(3) ? . . O(3) C(15) 3.325(2) ? . 3_656 O(3) C(17) 3.352(2) ? . . O(4) O(4) 3.028(2) ? . 3_666 O(4) O(5) 3.357(2) ? . 3_666 O(4) C(6) 3.534(2) ? . . O(4) C(12) 3.500(2) ? . 3_666 O(4) C(13) 3.474(3) ? . 4_455 O(4) C(16) 3.392(2) ? . . O(4) C(17) 3.216(2) ? . 3_666 O(4) C(18) 3.497(2) ? . 3_666 O(5) O(4) 3.357(2) ? . 3_666 O(5) C(1) 3.236(2) ? . 2_655 O(5) C(2) 3.445(2) ? . 2_655 O(5) C(4) 3.1609(19) ? . 4_555 O(5) C(5) 3.358(2) ? . 4_555 O(5) C(7) 3.568(2) ? . . O(5) C(10) 3.317(2) ? . 4_555 O(5) C(11) 3.568(2) ? . 4_555 O(5) C(14) 2.980(2) ? . . O(5) C(17) 3.579(2) ? . . C(1) O(5) 3.236(2) ? . 2_645 C(1) C(3) 2.292(3) ? . . C(1) C(4) 2.325(3) ? . . C(1) C(9) 2.563(2) ? . . C(1) C(13) 2.979(3) ? . . C(1) C(14) 2.877(2) ? . . C(1) C(15) 3.486(2) ? . . C(2) O(5) 3.445(2) ? . 2_645 C(2) C(4) 2.315(2) ? . . C(2) C(10) 2.302(2) ? . . C(2) C(14) 3.465(2) ? . . C(2) C(15) 2.932(2) ? . . C(3) O(3) 3.407(2) ? . 3_656 C(3) C(5) 2.545(2) ? . . C(3) C(10) 2.313(2) ? . . C(3) C(11) 3.021(2) ? . . C(3) C(15) 2.955(2) ? . . C(3) C(16) 3.290(2) ? . . C(4) O(5) 3.1609(19) ? . 4_454 C(4) C(6) 2.510(2) ? . . C(4) C(7) 3.032(2) ? . . C(4) C(8) 3.110(2) ? . . C(4) C(9) 2.616(3) ? . . C(4) C(11) 2.533(2) ? . . C(4) C(14) 3.533(2) ? . . C(4) C(15) 3.555(2) ? . . C(4) C(16) 3.214(2) ? . . C(5) O(5) 3.358(2) ? . 4_454 C(5) C(7) 2.514(2) ? . . C(5) C(8) 3.215(2) ? . . C(5) C(9) 3.281(3) ? . . C(5) C(10) 2.628(2) ? . . C(5) C(16) 2.990(2) ? . . C(5) C(17) 3.190(2) ? . . C(6) O(2) 3.205(2) ? . 4_454 C(6) C(8) 2.552(3) ? . . C(6) C(9) 3.178(3) ? . . C(6) C(10) 3.163(2) ? . . C(6) C(11) 2.518(2) ? . . C(6) C(12) 2.505(2) ? . . C(6) C(16) 3.534(2) ? . . C(6) C(17) 2.676(2) ? . . C(6) C(18) 3.430(2) ? . . C(7) O(2) 3.383(2) ? . 4_454 C(7) C(9) 2.545(3) ? . . C(7) C(10) 3.078(2) ? . . C(7) C(17) 3.007(2) ? . . C(7) C(18) 2.789(2) ? . . C(8) C(10) 2.462(2) ? . . C(8) C(12) 2.478(2) ? . . C(8) C(13) 2.470(3) ? . . C(8) C(14) 3.558(2) ? . . C(8) C(18) 3.334(2) ? . . C(9) O(1) 3.445(2) ? . 4_454 C(9) C(14) 3.161(2) ? . . C(10) O(5) 3.317(2) ? . 4_454 C(10) C(13) 2.532(3) ? . . C(10) C(14) 2.888(2) ? . . C(11) O(5) 3.568(2) ? . 4_454 C(11) C(16) 3.444(2) ? . . C(12) O(1) 3.395(2) ? . 2_655 C(12) O(2) 3.203(2) ? . 4_454 C(12) O(4) 3.500(2) ? . 3_666 C(12) C(17) 3.174(3) ? . . C(12) C(18) 3.266(2) ? . . C(13) O(1) 3.382(2) ? . 4_454 C(13) O(4) 3.474(3) ? . 4_554 C(14) C(15) 2.591(3) ? . . C(14) C(18) 2.796(2) ? . . C(15) O(3) 3.325(2) ? . 3_656 C(15) C(16) 2.896(3) ? . . C(16) C(17) 2.517(2) ? . . C(16) C(18) 2.794(2) ? . . C(17) O(4) 3.216(2) ? . 3_666 C(17) C(18) 2.697(3) ? . . C(18) O(4) 3.497(2) ? . 3_666 Fe(1) H(4) 2.7709 ? . . Fe(1) H(5) 2.7665 ? . . Fe(1) H(6) 2.7546 ? . . Fe(2) H(3) 3.3459 ? . . Fe(2) H(7) 2.6372 ? . . Fe(2) H(8) 3.3715 ? . . Fe(2) H(9) 3.3821 ? . . Fe(2) H(11) 3.1682 ? . . O(1) H(3) 2.9531 ? . 2_645 O(1) H(5) 2.7964 ? . 2_655 O(1) H(10) 3.0433 ? . 2_645 O(1) H(12) 2.9386 ? . 4_555 O(1) H(13) 3.3162 ? . 4_555 O(1) H(14) 3.1361 ? . . O(2) H(1) 2.9762 ? . 2_645 O(2) H(6) 3.1778 ? . 3_656 O(2) H(7) 2.7607 ? . 4_555 O(2) H(8) 2.8008 ? . 3_656 O(2) H(10) 2.6827 ? . 4_555 O(2) H(11) 3.1914 ? . 4_555 O(2) H(13) 2.8754 ? . 2_645 O(3) H(2) 3.5093 ? . 4_555 O(3) H(5) 3.2974 ? . 3_656 O(3) H(6) 3.4138 ? . . O(3) H(6) 2.7752 ? . 3_656 O(3) H(7) 3.4614 ? . 4_555 O(3) H(8) 3.4665 ? . . O(3) H(9) 3.3241 ? . 4_555 O(3) H(14) 3.5203 ? . 4_455 O(4) H(2) 3.3980 ? . 2_555 O(4) H(2) 3.5773 ? . 4_555 O(4) H(3) 3.0003 ? . 3_666 O(4) H(4) 3.1302 ? . 4_455 O(4) H(7) 3.1979 ? . . O(4) H(11) 2.9756 ? . . O(4) H(11) 3.1154 ? . 3_666 O(4) H(12) 3.4070 ? . 4_455 O(4) H(14) 2.7279 ? . 4_455 O(5) H(2) 2.9002 ? . 4_555 O(5) H(3) 3.1121 ? . . O(5) H(4) 2.5918 ? . 2_655 O(5) H(5) 3.0253 ? . 2_655 C(1) H(3) 3.5313 ? . 2_645 C(1) H(5) 2.1039 ? . . C(1) H(6) 3.2062 ? . . C(1) H(12) 2.9545 ? . . C(1) H(14) 2.8619 ? . . C(2) H(4) 2.1101 ? . . C(2) H(6) 2.1143 ? . . C(2) H(12) 3.2125 ? . 3_655 C(3) H(2) 3.2336 ? . . C(3) H(4) 3.2087 ? . . C(3) H(5) 2.1156 ? . . C(3) H(8) 2.7317 ? . . C(4) H(2) 2.7970 ? . . C(4) H(4) 3.2410 ? . . C(4) H(5) 3.2313 ? . . C(4) H(6) 2.1351 ? . . C(4) H(7) 3.3393 ? . . C(4) H(8) 2.6983 ? . . C(4) H(9) 3.3163 ? . . C(5) H(2) 2.0322 ? . . C(5) H(6) 2.8268 ? . . C(5) H(7) 2.0261 ? . . C(5) H(8) 2.0405 ? . . C(5) H(9) 2.0387 ? . . C(6) H(1) 3.3125 ? . . C(6) H(2) 2.9995 ? . . C(6) H(3) 3.2166 ? . . C(6) H(8) 3.2150 ? . . C(6) H(9) 2.5626 ? . . C(6) H(10) 2.9729 ? . . C(6) H(11) 2.5443 ? . . C(7) H(1) 2.0617 ? . . C(7) H(3) 2.0417 ? . . C(7) H(7) 2.0364 ? . . C(7) H(10) 2.0455 ? . . C(7) H(11) 2.0471 ? . . C(8) H(3) 2.7081 ? . . C(8) H(7) 3.2999 ? . . C(8) H(10) 2.6319 ? . . C(8) H(10) 3.5647 ? . 3_665 C(8) H(11) 3.2856 ? . . C(8) H(12) 3.1396 ? . . C(8) H(13) 2.5243 ? . . C(8) H(14) 2.9883 ? . . C(9) H(1) 1.9491 ? . . C(9) H(4) 2.8469 ? . . C(9) H(12) 2.0318 ? . . C(9) H(13) 2.0354 ? . . C(9) H(14) 2.0407 ? . . C(10) H(1) 3.2801 ? . . C(10) H(4) 2.1302 ? . . C(10) H(5) 3.2177 ? . . C(10) H(6) 3.2313 ? . . C(10) H(12) 2.7159 ? . . C(10) H(13) 3.3211 ? . . C(10) H(14) 2.7707 ? . . C(11) H(6) 2.8496 ? . . C(11) H(7) 2.6205 ? . . C(11) H(11) 2.9652 ? . 2_545 C(11) H(12) 3.5159 ? . 4_455 C(11) H(13) 3.0913 ? . 4_455 C(12) H(1) 2.5022 ? . . C(12) H(2) 3.4812 ? . 2_555 C(12) H(7) 2.5937 ? . . C(12) H(8) 3.2462 ? . 2_555 C(12) H(13) 3.5930 ? . 3_665 C(13) H(1) 2.5396 ? . . C(13) H(4) 2.7592 ? . . C(13) H(8) 3.4775 ? . 4_554 C(13) H(9) 2.9967 ? . 4_554 C(13) H(10) 3.5780 ? . 3_665 C(14) H(3) 3.0436 ? . 2_645 C(14) H(4) 3.0429 ? . . C(14) H(10) 3.4088 ? . 2_645 C(14) H(14) 3.1753 ? . . C(15) H(1) 3.1658 ? . 2_645 C(15) H(5) 3.1079 ? . . C(15) H(6) 3.1562 ? . . C(15) H(7) 3.3637 ? . 4_555 C(15) H(10) 3.5415 ? . 4_555 C(16) H(2) 3.3323 ? . 4_555 C(16) H(6) 3.1573 ? . . C(16) H(8) 3.0851 ? . . C(16) H(14) 3.5439 ? . 4_455 C(17) H(2) 3.3340 ? . 4_555 C(17) H(3) 3.3998 ? . . C(17) H(7) 2.6123 ? . . C(17) H(9) 3.4373 ? . . C(17) H(11) 2.6685 ? . . C(17) H(14) 3.0513 ? . 4_455 C(18) H(2) 2.9128 ? . 4_555 C(18) H(3) 2.9215 ? . . C(18) H(4) 3.4563 ? . 2_655 C(18) H(11) 3.5000 ? . . H(1) O(2) 2.9762 ? . 2_655 H(1) C(15) 3.1658 ? . 2_655 H(2) O(3) 3.5093 ? . 4_454 H(2) O(4) 3.3980 ? . 2_545 H(2) O(4) 3.5773 ? . 4_454 H(2) O(5) 2.9002 ? . 4_454 H(2) C(12) 3.4812 ? . 2_545 H(2) C(16) 3.3323 ? . 4_454 H(2) C(17) 3.3340 ? . 4_454 H(2) C(18) 2.9128 ? . 4_454 H(3) O(1) 2.9531 ? . 2_655 H(3) O(4) 3.0003 ? . 3_666 H(3) C(1) 3.5313 ? . 2_655 H(3) C(14) 3.0436 ? . 2_655 H(4) O(4) 3.1302 ? . 4_554 H(4) O(5) 2.5918 ? . 2_645 H(4) C(18) 3.4563 ? . 2_645 H(5) O(1) 2.7964 ? . 2_645 H(5) O(3) 3.2974 ? . 3_656 H(5) O(5) 3.0253 ? . 2_645 H(6) O(2) 3.1778 ? . 3_656 H(6) O(3) 2.7752 ? . 3_656 H(7) O(2) 2.7607 ? . 4_454 H(7) O(3) 3.4614 ? . 4_454 H(7) C(15) 3.3637 ? . 4_454 H(8) O(2) 2.8008 ? . 3_656 H(8) C(12) 3.2462 ? . 2_545 H(8) C(13) 3.4775 ? . 4_455 H(9) O(3) 3.3241 ? . 4_454 H(9) C(13) 2.9967 ? . 4_455 H(10) O(1) 3.0433 ? . 2_655 H(10) O(2) 2.6827 ? . 4_454 H(10) C(8) 3.5647 ? . 3_665 H(10) C(13) 3.5780 ? . 3_665 H(10) C(14) 3.4088 ? . 2_655 H(10) C(15) 3.5415 ? . 4_454 H(11) O(2) 3.1914 ? . 4_454 H(11) O(4) 3.1154 ? . 3_666 H(11) C(11) 2.9652 ? . 2_555 H(12) O(1) 2.9386 ? . 4_454 H(12) O(4) 3.4070 ? . 4_554 H(12) C(2) 3.2125 ? . 3_655 H(12) C(11) 3.5159 ? . 4_554 H(13) O(1) 3.3162 ? . 4_454 H(13) O(2) 2.8754 ? . 2_655 H(13) C(11) 3.0913 ? . 4_554 H(13) C(12) 3.5930 ? . 3_665 H(14) O(3) 3.5203 ? . 4_554 H(14) O(4) 2.7279 ? . 4_554 H(14) C(16) 3.5439 ? . 4_554 H(14) C(17) 3.0513 ? . 4_554 #============================================================================== data___tuchi74 _database_code_depnum_ccdc_archive 'CCDC 284582' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C18 H14 O5 Ru2 ' _chemical_formula_moiety 'C18 H14 O5 Ru2 ' _chemical_formula_weight 512.45 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 9.262(7) _cell_length_b 14.046(10) _cell_length_c 13.427(10) _cell_angle_alpha 90.0000 _cell_angle_beta 96.721(6) _cell_angle_gamma 90.0000 _cell_volume 1735(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 5870 _cell_measurement_theta_min 3.3 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 123.1 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.07 _exptl_crystal_density_diffrn 1.962 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1000.00 _exptl_absorpt_coefficient_mu 1.766 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.810 _exptl_absorpt_correction_T_max 0.884 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 20376 _diffrn_reflns_av_R_equivalents 0.051 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.994 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3951 _reflns_number_gt 3444 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0270 _refine_ls_wR_factor_ref 0.0750 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 3944 _refine_ls_number_parameters 240 _refine_ls_goodness_of_fit_ref 1.002 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0004Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 1.19 _refine_diff_density_min -1.04 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ru Ru -1.259 0.836 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru(1) Ru 0.31979(3) 0.49296(2) 0.13954(2) 0.01877(6) Uani 1.00 1 d . . . Ru(2) Ru 0.15733(2) 0.44766(2) 0.30229(2) 0.01716(6) Uani 1.00 1 d . . . O(1) O 0.1495(3) 0.66066(19) 0.0456(2) 0.0433(7) Uani 1.00 1 d . . . O(2) O 0.5463(2) 0.6204(2) 0.25161(18) 0.0411(7) Uani 1.00 1 d . . . O(3) O 0.2818(2) 0.63502(17) 0.39320(17) 0.0315(6) Uani 1.00 1 d . . . O(4) O -0.0623(3) 0.4153(2) 0.44938(19) 0.0485(8) Uani 1.00 1 d . . . O(5) O -0.0844(2) 0.5251(2) 0.14835(19) 0.0381(6) Uani 1.00 1 d . . . C(1) C 0.2224(3) 0.3623(2) 0.0617(2) 0.0218(7) Uani 1.00 1 d . . . C(2) C 0.3418(3) 0.3914(2) 0.0118(2) 0.0252(7) Uani 1.00 1 d . . . C(3) C 0.4694(3) 0.3859(2) 0.0806(2) 0.0276(7) Uani 1.00 1 d . . . C(4) C 0.4302(3) 0.3538(2) 0.1756(2) 0.0230(7) Uani 1.00 1 d . . . C(5) C 0.5313(3) 0.3472(2) 0.2680(2) 0.0283(8) Uani 1.00 1 d . . . C(6) C 0.4871(3) 0.3536(2) 0.3594(2) 0.0318(8) Uani 1.00 1 d . . . C(7) C 0.3391(3) 0.3555(2) 0.3907(2) 0.0267(7) Uani 1.00 1 d . . . C(8) C 0.2248(3) 0.3004(2) 0.3397(2) 0.0256(7) Uani 1.00 1 d . . . C(9) C 0.1809(3) 0.3005(2) 0.2354(2) 0.0203(6) Uani 1.00 1 d . . . C(10) C 0.2752(3) 0.3356(2) 0.1630(2) 0.0199(6) Uani 1.00 1 d . . . C(11) C 0.6900(3) 0.3436(3) 0.2546(3) 0.0429(10) Uani 1.00 1 d . . . C(12) C 0.3434(4) 0.3651(2) 0.5046(2) 0.0365(9) Uani 1.00 1 d . . . C(13) C 0.0507(3) 0.2409(2) 0.1946(2) 0.0275(7) Uani 1.00 1 d . . . C(14) C 0.2142(3) 0.5975(2) 0.0828(2) 0.0290(8) Uani 1.00 1 d . . . C(15) C 0.4555(3) 0.5747(2) 0.2110(2) 0.0274(7) Uani 1.00 1 d . . . C(16) C 0.2372(3) 0.5673(2) 0.3555(2) 0.0240(7) Uani 1.00 1 d . . . C(17) C 0.0215(3) 0.4275(2) 0.3953(2) 0.0286(8) Uani 1.00 1 d . . . C(18) C 0.0088(3) 0.4964(2) 0.2045(2) 0.0253(7) Uani 1.00 1 d . . . H(1) H 0.1248 0.3564 0.0315 0.026 Uiso 1.00 1 c R . . H(2) H 0.3377 0.4081 -0.0570 0.031 Uiso 1.00 1 c R . . H(3) H 0.5654 0.3981 0.0656 0.034 Uiso 1.00 1 c R . . H(4) H 0.5635 0.3579 0.4129 0.037 Uiso 1.00 1 c R . . H(5) H 0.1661 0.2653 0.3801 0.031 Uiso 1.00 1 c R . . H(6) H 0.7193 0.4033 0.2306 0.051 Uiso 1.00 1 c R . . H(7) H 0.7444 0.3299 0.3174 0.051 Uiso 1.00 1 c R . . H(8) H 0.7059 0.2952 0.2077 0.051 Uiso 1.00 1 c R . . H(9) H 0.2478 0.3619 0.5233 0.043 Uiso 1.00 1 c R . . H(10) H 0.4004 0.3149 0.5361 0.043 Uiso 1.00 1 c R . . H(11) H 0.3860 0.4245 0.5252 0.043 Uiso 1.00 1 c R . . H(12) H 0.0841 0.1810 0.1739 0.034 Uiso 1.00 1 c R . . H(13) H -0.0104 0.2318 0.2459 0.033 Uiso 1.00 1 c R . . H(14) H -0.0017 0.2724 0.1390 0.034 Uiso 1.00 1 c R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru(1) 0.01979(13) 0.02535(13) 0.01186(12) -0.00248(9) 0.00475(9) 0.00176(8) Ru(2) 0.01937(13) 0.02196(13) 0.01089(12) -0.00220(9) 0.00493(8) 0.00012(8) O(1) 0.0469(15) 0.0361(14) 0.0440(14) 0.0025(12) -0.0069(12) 0.0159(11) O(2) 0.0395(14) 0.0520(16) 0.0314(12) -0.0160(13) 0.0021(11) -0.0067(11) O(3) 0.0348(13) 0.0293(12) 0.0303(11) -0.0076(10) 0.0037(9) -0.0055(9) O(4) 0.0567(17) 0.0639(18) 0.0316(13) -0.0324(15) 0.0328(12) -0.0231(12) O(5) 0.0266(12) 0.0533(15) 0.0330(13) 0.0072(12) -0.0023(10) 0.0071(12) C(1) 0.0238(14) 0.0274(14) 0.0150(12) -0.0022(12) 0.0052(10) -0.0023(10) C(2) 0.0295(15) 0.0332(16) 0.0144(12) -0.0029(13) 0.0086(11) -0.0032(11) C(3) 0.0252(15) 0.0354(17) 0.0246(14) -0.0030(13) 0.0121(12) -0.0039(12) C(4) 0.0211(14) 0.0263(14) 0.0224(14) 0.0022(12) 0.0058(11) -0.0015(11) C(5) 0.0251(16) 0.0308(16) 0.0283(15) 0.0022(13) -0.0001(12) 0.0007(12) C(6) 0.0279(16) 0.0393(18) 0.0254(15) -0.0002(14) -0.0091(12) -0.0002(13) C(7) 0.0321(16) 0.0322(16) 0.0147(12) -0.0004(13) -0.0025(11) 0.0045(11) C(8) 0.0350(17) 0.0240(14) 0.0184(13) 0.0020(13) 0.0057(12) 0.0069(11) C(9) 0.0237(14) 0.0192(13) 0.0188(13) 0.0004(11) 0.0053(10) 0.0030(10) C(10) 0.0235(14) 0.0215(13) 0.0152(12) -0.0001(11) 0.0042(10) -0.0004(10) C(11) 0.0284(18) 0.049(2) 0.050(2) 0.0016(16) -0.0014(16) -0.0092(18) C(12) 0.048(2) 0.045(2) 0.0159(14) -0.0046(17) -0.0006(13) 0.0069(13) C(13) 0.0315(16) 0.0268(15) 0.0258(15) -0.0024(13) 0.0092(12) -0.0003(12) C(14) 0.0338(17) 0.0302(16) 0.0229(14) -0.0087(14) 0.0032(12) 0.0025(12) C(15) 0.0293(16) 0.0372(17) 0.0172(13) -0.0049(14) 0.0088(11) 0.0006(12) C(16) 0.0242(14) 0.0314(16) 0.0167(13) -0.0022(13) 0.0035(11) 0.0026(11) C(17) 0.0343(17) 0.0335(16) 0.0189(14) -0.0110(14) 0.0070(12) -0.0067(12) C(18) 0.0248(15) 0.0301(16) 0.0222(14) -0.0019(12) 0.0077(12) -0.0041(11) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ru(1) Ru(2) 2.8660(3) yes . . Ru(1) C(1) 2.247(2) yes . . Ru(1) C(2) 2.258(3) yes . . Ru(1) C(3) 2.251(3) yes . . Ru(1) C(4) 2.232(3) yes . . Ru(1) C(10) 2.278(2) yes . . Ru(1) C(14) 1.876(3) yes . . Ru(1) C(15) 1.880(3) yes . . Ru(2) C(7) 2.335(3) yes . . Ru(2) C(8) 2.202(3) yes . . Ru(2) C(9) 2.275(2) yes . . Ru(2) C(16) 1.938(3) yes . . Ru(2) C(17) 1.895(3) yes . . Ru(2) C(18) 1.913(3) yes . . O(1) C(14) 1.151(4) yes . . O(2) C(15) 1.145(4) yes . . O(3) C(16) 1.133(3) yes . . O(4) C(17) 1.136(4) yes . . O(5) C(18) 1.151(3) yes . . C(1) C(2) 1.418(4) yes . . C(1) C(10) 1.440(3) yes . . C(2) C(3) 1.415(4) yes . . C(3) C(4) 1.438(4) yes . . C(4) C(5) 1.467(4) yes . . C(4) C(10) 1.448(4) yes . . C(5) C(6) 1.341(4) yes . . C(5) C(11) 1.502(4) yes . . C(6) C(7) 1.480(4) yes . . C(7) C(8) 1.421(4) yes . . C(7) C(12) 1.532(4) yes . . C(8) C(9) 1.411(3) yes . . C(9) C(10) 1.467(4) yes . . C(9) C(13) 1.516(4) yes . . C(1) H(1) 0.950 no . . C(2) H(2) 0.950 no . . C(3) H(3) 0.950 no . . C(6) H(4) 0.950 no . . C(8) H(5) 0.950 no . . C(11) H(6) 0.950 no . . C(11) H(7) 0.950 no . . C(11) H(8) 0.950 no . . C(12) H(9) 0.950 no . . C(12) H(10) 0.950 no . . C(12) H(11) 0.950 no . . C(13) H(12) 0.950 no . . C(13) H(13) 0.950 no . . C(13) H(14) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Ru(2) Ru(1) C(1) 87.43(7) yes . . . Ru(2) Ru(1) C(2) 122.72(8) yes . . . Ru(2) Ru(1) C(3) 121.29(8) yes . . . Ru(2) Ru(1) C(4) 84.73(8) yes . . . Ru(2) Ru(1) C(10) 63.87(7) yes . . . Ru(2) Ru(1) C(14) 100.83(10) yes . . . Ru(2) Ru(1) C(15) 97.22(9) yes . . . C(1) Ru(1) C(2) 36.69(11) yes . . . C(1) Ru(1) C(3) 61.40(11) yes . . . C(1) Ru(1) C(4) 62.29(10) yes . . . C(1) Ru(1) C(10) 37.09(9) yes . . . C(1) Ru(1) C(14) 106.78(12) yes . . . C(1) Ru(1) C(15) 160.67(13) yes . . . C(2) Ru(1) C(3) 36.58(10) yes . . . C(2) Ru(1) C(4) 62.08(10) yes . . . C(2) Ru(1) C(10) 61.65(10) yes . . . C(2) Ru(1) C(14) 106.00(12) yes . . . C(2) Ru(1) C(15) 131.23(13) yes . . . C(3) Ru(1) C(4) 37.43(11) yes . . . C(3) Ru(1) C(10) 61.88(11) yes . . . C(3) Ru(1) C(14) 133.94(12) yes . . . C(3) Ru(1) C(15) 100.66(13) yes . . . C(4) Ru(1) C(10) 37.44(10) yes . . . C(4) Ru(1) C(14) 167.76(12) yes . . . C(4) Ru(1) C(15) 99.33(12) yes . . . C(10) Ru(1) C(14) 136.20(12) yes . . . C(10) Ru(1) C(15) 130.04(12) yes . . . C(14) Ru(1) C(15) 90.84(14) yes . . . Ru(1) Ru(2) C(7) 95.67(8) yes . . . Ru(1) Ru(2) C(8) 102.82(8) yes . . . Ru(1) Ru(2) C(9) 79.49(7) yes . . . Ru(1) Ru(2) C(16) 82.94(9) yes . . . Ru(1) Ru(2) C(17) 169.75(9) yes . . . Ru(1) Ru(2) C(18) 78.30(10) yes . . . C(7) Ru(2) C(8) 36.36(11) yes . . . C(7) Ru(2) C(9) 66.41(10) yes . . . C(7) Ru(2) C(16) 94.12(12) yes . . . C(7) Ru(2) C(17) 94.43(12) yes . . . C(7) Ru(2) C(18) 164.74(12) yes . . . C(8) Ru(2) C(9) 36.70(10) yes . . . C(8) Ru(2) C(16) 130.12(11) yes . . . C(8) Ru(2) C(17) 84.39(13) yes . . . C(8) Ru(2) C(18) 130.87(12) yes . . . C(9) Ru(2) C(16) 152.04(11) yes . . . C(9) Ru(2) C(17) 103.09(13) yes . . . C(9) Ru(2) C(18) 98.55(11) yes . . . C(16) Ru(2) C(17) 98.07(13) yes . . . C(16) Ru(2) C(18) 98.97(12) yes . . . C(17) Ru(2) C(18) 91.48(13) yes . . . Ru(1) C(1) C(2) 72.07(17) yes . . . Ru(1) C(1) C(10) 72.60(16) yes . . . C(2) C(1) C(10) 108.9(2) yes . . . Ru(1) C(2) C(1) 71.24(17) yes . . . Ru(1) C(2) C(3) 71.42(17) yes . . . C(1) C(2) C(3) 108.3(2) yes . . . Ru(1) C(3) C(2) 72.00(18) yes . . . Ru(1) C(3) C(4) 70.59(18) yes . . . C(2) C(3) C(4) 108.5(2) yes . . . Ru(1) C(4) C(3) 71.98(18) yes . . . Ru(1) C(4) C(5) 118.0(2) yes . . . Ru(1) C(4) C(10) 72.98(16) yes . . . C(3) C(4) C(5) 124.5(2) yes . . . C(3) C(4) C(10) 107.5(2) yes . . . C(5) C(4) C(10) 127.9(2) yes . . . C(4) C(5) C(6) 122.4(2) yes . . . C(4) C(5) C(11) 116.0(2) yes . . . C(6) C(5) C(11) 121.3(2) yes . . . C(5) C(6) C(7) 130.8(2) yes . . . Ru(2) C(7) C(6) 120.2(2) yes . . . Ru(2) C(7) C(8) 66.73(17) yes . . . Ru(2) C(7) C(12) 113.0(2) yes . . . C(6) C(7) C(8) 121.0(2) yes . . . C(6) C(7) C(12) 111.6(2) yes . . . C(8) C(7) C(12) 117.4(2) yes . . . Ru(2) C(8) C(7) 76.91(19) yes . . . Ru(2) C(8) C(9) 74.44(17) yes . . . C(7) C(8) C(9) 126.1(2) yes . . . Ru(2) C(9) C(8) 68.86(17) yes . . . Ru(2) C(9) C(10) 92.79(18) yes . . . Ru(2) C(9) C(13) 122.3(2) yes . . . C(8) C(9) C(10) 122.2(2) yes . . . C(8) C(9) C(13) 118.9(2) yes . . . C(10) C(9) C(13) 117.1(2) yes . . . Ru(1) C(10) C(1) 70.31(16) yes . . . Ru(1) C(10) C(4) 69.57(16) yes . . . Ru(1) C(10) C(9) 123.3(2) yes . . . C(1) C(10) C(4) 106.7(2) yes . . . C(1) C(10) C(9) 123.4(2) yes . . . C(4) C(10) C(9) 129.8(2) yes . . . Ru(1) C(14) O(1) 178.2(2) yes . . . Ru(1) C(15) O(2) 174.7(3) yes . . . Ru(2) C(16) O(3) 175.1(2) yes . . . Ru(2) C(17) O(4) 178.5(2) yes . . . Ru(2) C(18) O(5) 177.3(3) yes . . . Ru(1) C(1) H(1) 125.5 no . . . C(2) C(1) H(1) 125.4 no . . . C(10) C(1) H(1) 125.6 no . . . Ru(1) C(2) H(2) 125.8 no . . . C(1) C(2) H(2) 125.9 no . . . C(3) C(2) H(2) 125.7 no . . . Ru(1) C(3) H(3) 125.7 no . . . C(2) C(3) H(3) 125.6 no . . . C(4) C(3) H(3) 125.8 no . . . C(5) C(6) H(4) 114.6 no . . . C(7) C(6) H(4) 114.6 no . . . Ru(2) C(8) H(5) 116.8 no . . . C(7) C(8) H(5) 116.8 no . . . C(9) C(8) H(5) 116.7 no . . . C(5) C(11) H(6) 109.5 no . . . C(5) C(11) H(7) 109.0 no . . . C(5) C(11) H(8) 109.4 no . . . H(6) C(11) H(7) 109.7 no . . . H(6) C(11) H(8) 109.6 no . . . H(7) C(11) H(8) 109.6 no . . . C(7) C(12) H(9) 110.1 no . . . C(7) C(12) H(10) 109.0 no . . . C(7) C(12) H(11) 109.3 no . . . H(9) C(12) H(10) 109.5 no . . . H(9) C(12) H(11) 109.5 no . . . H(10) C(12) H(11) 109.5 no . . . C(9) C(13) H(12) 108.8 no . . . C(9) C(13) H(13) 109.2 no . . . C(9) C(13) H(14) 109.8 no . . . H(12) C(13) H(13) 109.5 no . . . H(12) C(13) H(14) 109.7 no . . . H(13) C(13) H(14) 109.9 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 Ru(2) Ru(1) C(1) C(2) -165.02(16) ? . . . . Ru(2) Ru(1) C(1) C(10) -47.80(16) ? . . . . C(1) Ru(1) Ru(2) C(7) 90.83(11) ? . . . . C(1) Ru(1) Ru(2) C(8) 54.67(10) ? . . . . C(1) Ru(1) Ru(2) C(9) 26.14(10) ? . . . . C(1) Ru(1) Ru(2) C(16) -175.70(11) ? . . . . C(1) Ru(1) Ru(2) C(17) -79.4(5) ? . . . . C(1) Ru(1) Ru(2) C(18) -74.98(12) ? . . . . Ru(2) Ru(1) C(2) C(1) 17.87(19) ? . . . . Ru(2) Ru(1) C(2) C(3) -99.79(18) ? . . . . C(2) Ru(1) Ru(2) C(7) 80.25(12) ? . . . . C(2) Ru(1) Ru(2) C(8) 44.10(12) ? . . . . C(2) Ru(1) Ru(2) C(9) 15.56(11) ? . . . . C(2) Ru(1) Ru(2) C(16) 173.72(12) ? . . . . C(2) Ru(1) Ru(2) C(17) -90.0(5) ? . . . . C(2) Ru(1) Ru(2) C(18) -85.56(13) ? . . . . Ru(2) Ru(1) C(3) C(2) 104.04(17) ? . . . . Ru(2) Ru(1) C(3) C(4) -13.87(19) ? . . . . C(3) Ru(1) Ru(2) C(7) 36.85(12) ? . . . . C(3) Ru(1) Ru(2) C(8) 0.69(12) ? . . . . C(3) Ru(1) Ru(2) C(9) -27.85(11) ? . . . . C(3) Ru(1) Ru(2) C(16) 130.31(12) ? . . . . C(3) Ru(1) Ru(2) C(17) -133.4(5) ? . . . . C(3) Ru(1) Ru(2) C(18) -128.97(13) ? . . . . Ru(2) Ru(1) C(4) C(3) 168.13(16) ? . . . . Ru(2) Ru(1) C(4) C(5) -71.7(2) ? . . . . Ru(2) Ru(1) C(4) C(10) 52.61(14) ? . . . . C(4) Ru(1) Ru(2) C(7) 28.43(11) ? . . . . C(4) Ru(1) Ru(2) C(8) -7.72(10) ? . . . . C(4) Ru(1) Ru(2) C(9) -36.26(10) ? . . . . C(4) Ru(1) Ru(2) C(16) 121.90(11) ? . . . . C(4) Ru(1) Ru(2) C(17) -141.8(5) ? . . . . C(4) Ru(1) Ru(2) C(18) -137.38(12) ? . . . . Ru(2) Ru(1) C(10) C(1) 124.47(18) ? . . . . Ru(2) Ru(1) C(10) C(4) -118.20(16) ? . . . . Ru(2) Ru(1) C(10) C(9) 6.78(18) ? . . . . C(10) Ru(1) Ru(2) C(7) 60.98(11) ? . . . . C(10) Ru(1) Ru(2) C(8) 24.83(11) ? . . . . C(10) Ru(1) Ru(2) C(9) -3.71(10) ? . . . . C(10) Ru(1) Ru(2) C(16) 154.45(11) ? . . . . C(10) Ru(1) Ru(2) C(17) -109.3(5) ? . . . . C(10) Ru(1) Ru(2) C(18) -104.83(12) ? . . . . Ru(2) Ru(1) C(14) O(1) -134(10) ? . . . . C(14) Ru(1) Ru(2) C(7) -162.58(13) ? . . . . C(14) Ru(1) Ru(2) C(8) 161.26(12) ? . . . . C(14) Ru(1) Ru(2) C(9) 132.73(12) ? . . . . C(14) Ru(1) Ru(2) C(16) -69.11(13) ? . . . . C(14) Ru(1) Ru(2) C(17) 27.2(5) ? . . . . C(14) Ru(1) Ru(2) C(18) 31.61(13) ? . . . . Ru(2) Ru(1) C(15) O(2) 130(3) ? . . . . C(15) Ru(1) Ru(2) C(7) -70.33(13) ? . . . . C(15) Ru(1) Ru(2) C(8) -106.49(13) ? . . . . C(15) Ru(1) Ru(2) C(9) -135.02(12) ? . . . . C(15) Ru(1) Ru(2) C(16) 23.14(13) ? . . . . C(15) Ru(1) Ru(2) C(17) 119.4(5) ? . . . . C(15) Ru(1) Ru(2) C(18) 123.86(14) ? . . . . C(1) Ru(1) C(2) C(3) -117.7(2) ? . . . . C(2) Ru(1) C(1) C(10) 117.2(2) ? . . . . C(1) Ru(1) C(3) C(2) 37.06(18) ? . . . . C(1) Ru(1) C(3) C(4) -80.84(18) ? . . . . C(3) Ru(1) C(1) C(2) -36.95(17) ? . . . . C(3) Ru(1) C(1) C(10) 80.27(18) ? . . . . C(1) Ru(1) C(4) C(3) 78.27(18) ? . . . . C(1) Ru(1) C(4) C(5) -161.6(2) ? . . . . C(1) Ru(1) C(4) C(10) -37.24(15) ? . . . . C(4) Ru(1) C(1) C(2) -79.62(18) ? . . . . C(4) Ru(1) C(1) C(10) 37.60(17) ? . . . . C(1) Ru(1) C(10) C(4) 117.3(2) ? . . . . C(1) Ru(1) C(10) C(9) -117.7(2) ? . . . . C(10) Ru(1) C(1) C(2) -117.2(2) ? . . . . C(1) Ru(1) C(14) O(1) -43(10) ? . . . . C(14) Ru(1) C(1) C(2) 94.44(19) ? . . . . C(14) Ru(1) C(1) C(10) -148.35(18) ? . . . . C(1) Ru(1) C(15) O(2) 27(3) ? . . . . C(15) Ru(1) C(1) C(2) -60.4(4) ? . . . . C(15) Ru(1) C(1) C(10) 56.8(4) ? . . . . C(2) Ru(1) C(3) C(4) -117.9(2) ? . . . . C(3) Ru(1) C(2) C(1) 117.7(2) ? . . . . C(2) Ru(1) C(4) C(3) 36.58(17) ? . . . . C(2) Ru(1) C(4) C(5) 156.7(2) ? . . . . C(2) Ru(1) C(4) C(10) -78.93(17) ? . . . . C(4) Ru(1) C(2) C(1) 80.23(18) ? . . . . C(4) Ru(1) C(2) C(3) -37.44(18) ? . . . . C(2) Ru(1) C(10) C(1) -37.14(17) ? . . . . C(2) Ru(1) C(10) C(4) 80.19(18) ? . . . . C(2) Ru(1) C(10) C(9) -154.8(2) ? . . . . C(10) Ru(1) C(2) C(1) 37.54(16) ? . . . . C(10) Ru(1) C(2) C(3) -80.12(19) ? . . . . C(2) Ru(1) C(14) O(1) -5(6) ? . . . . C(14) Ru(1) C(2) C(1) -96.76(19) ? . . . . C(14) Ru(1) C(2) C(3) 145.6(2) ? . . . . C(2) Ru(1) C(15) O(2) -17(3) ? . . . . C(15) Ru(1) C(2) C(1) 157.49(18) ? . . . . C(15) Ru(1) C(2) C(3) 39.8(2) ? . . . . C(3) Ru(1) C(4) C(5) 120.1(3) ? . . . . C(3) Ru(1) C(4) C(10) -115.5(2) ? . . . . C(4) Ru(1) C(3) C(2) 117.9(2) ? . . . . C(3) Ru(1) C(10) C(1) -78.87(18) ? . . . . C(3) Ru(1) C(10) C(4) 38.46(16) ? . . . . C(3) Ru(1) C(10) C(9) 163.4(2) ? . . . . C(10) Ru(1) C(3) C(2) 79.44(19) ? . . . . C(10) Ru(1) C(3) C(4) -38.47(16) ? . . . . C(3) Ru(1) C(14) O(1) 23(10) ? . . . . C(14) Ru(1) C(3) C(2) -49.0(2) ? . . . . C(14) Ru(1) C(3) C(4) -166.89(19) ? . . . . C(3) Ru(1) C(15) O(2) 6(3) ? . . . . C(15) Ru(1) C(3) C(2) -150.65(19) ? . . . . C(15) Ru(1) C(3) C(4) 91.45(19) ? . . . . C(4) Ru(1) C(10) C(1) -117.3(2) ? . . . . C(4) Ru(1) C(10) C(9) 125.0(2) ? . . . . C(10) Ru(1) C(4) C(3) 115.5(2) ? . . . . C(10) Ru(1) C(4) C(5) -124.3(3) ? . . . . C(4) Ru(1) C(14) O(1) -18(10) ? . . . . C(14) Ru(1) C(4) C(3) 50.4(6) ? . . . . C(14) Ru(1) C(4) C(5) 170.5(5) ? . . . . C(14) Ru(1) C(4) C(10) -65.1(6) ? . . . . C(4) Ru(1) C(15) O(2) 44(3) ? . . . . C(15) Ru(1) C(4) C(3) -95.39(19) ? . . . . C(15) Ru(1) C(4) C(5) 24.7(2) ? . . . . C(15) Ru(1) C(4) C(10) 149.09(17) ? . . . . C(10) Ru(1) C(14) O(1) -71(10) ? . . . . C(14) Ru(1) C(10) C(1) 46.5(2) ? . . . . C(14) Ru(1) C(10) C(4) 163.87(19) ? . . . . C(14) Ru(1) C(10) C(9) -71.1(2) ? . . . . C(10) Ru(1) C(15) O(2) 68(3) ? . . . . C(15) Ru(1) C(10) C(1) -158.79(19) ? . . . . C(15) Ru(1) C(10) C(4) -41.5(2) ? . . . . C(15) Ru(1) C(10) C(9) 83.5(2) ? . . . . C(14) Ru(1) C(15) O(2) -129(3) ? . . . . C(15) Ru(1) C(14) O(1) 128(10) ? . . . . Ru(1) Ru(2) C(7) C(6) 9.6(2) ? . . . . Ru(1) Ru(2) C(7) C(8) -103.97(17) ? . . . . Ru(1) Ru(2) C(7) C(12) 144.8(2) ? . . . . Ru(1) Ru(2) C(8) C(7) 82.05(17) ? . . . . Ru(1) Ru(2) C(8) C(9) -51.80(17) ? . . . . Ru(1) Ru(2) C(9) C(8) 128.80(17) ? . . . . Ru(1) Ru(2) C(9) C(10) 5.18(14) ? . . . . Ru(1) Ru(2) C(9) C(13) -119.6(2) ? . . . . Ru(1) Ru(2) C(16) O(3) -160(3) ? . . . . Ru(1) Ru(2) C(17) O(4) 31(12) ? . . . . Ru(1) Ru(2) C(18) O(5) -180(5) ? . . . . C(7) Ru(2) C(8) C(9) -133.9(2) ? . . . . C(8) Ru(2) C(7) C(6) 113.5(3) ? . . . . C(8) Ru(2) C(7) C(12) -111.2(3) ? . . . . C(7) Ru(2) C(9) C(8) 27.81(18) ? . . . . C(7) Ru(2) C(9) C(10) -95.81(18) ? . . . . C(7) Ru(2) C(9) C(13) 139.4(2) ? . . . . C(9) Ru(2) C(7) C(6) 85.5(2) ? . . . . C(9) Ru(2) C(7) C(8) -28.05(18) ? . . . . C(9) Ru(2) C(7) C(12) -139.2(2) ? . . . . C(7) Ru(2) C(16) O(3) -65(3) ? . . . . C(16) Ru(2) C(7) C(6) -73.7(2) ? . . . . C(16) Ru(2) C(7) C(8) 172.74(19) ? . . . . C(16) Ru(2) C(7) C(12) 61.5(2) ? . . . . C(7) Ru(2) C(17) O(4) -139(12) ? . . . . C(17) Ru(2) C(7) C(6) -172.2(2) ? . . . . C(17) Ru(2) C(7) C(8) 74.3(2) ? . . . . C(17) Ru(2) C(7) C(12) -36.9(2) ? . . . . C(7) Ru(2) C(18) O(5) 112(6) ? . . . . C(18) Ru(2) C(7) C(6) 75.3(5) ? . . . . C(18) Ru(2) C(7) C(8) -38.2(5) ? . . . . C(18) Ru(2) C(7) C(12) -149.4(4) ? . . . . C(8) Ru(2) C(9) C(10) -123.6(2) ? . . . . C(8) Ru(2) C(9) C(13) 111.6(3) ? . . . . C(9) Ru(2) C(8) C(7) 133.9(2) ? . . . . C(8) Ru(2) C(16) O(3) -59(3) ? . . . . C(16) Ru(2) C(8) C(7) -9.5(2) ? . . . . C(16) Ru(2) C(8) C(9) -143.34(18) ? . . . . C(8) Ru(2) C(17) O(4) -104(12) ? . . . . C(17) Ru(2) C(8) C(7) -105.33(19) ? . . . . C(17) Ru(2) C(8) C(9) 120.82(19) ? . . . . C(8) Ru(2) C(18) O(5) 83(6) ? . . . . C(18) Ru(2) C(8) C(7) 167.58(19) ? . . . . C(18) Ru(2) C(8) C(9) 33.7(2) ? . . . . C(9) Ru(2) C(16) O(3) -109(3) ? . . . . C(16) Ru(2) C(9) C(8) 76.9(3) ? . . . . C(16) Ru(2) C(9) C(10) -46.8(3) ? . . . . C(16) Ru(2) C(9) C(13) -171.6(2) ? . . . . C(9) Ru(2) C(17) O(4) -72(12) ? . . . . C(17) Ru(2) C(9) C(8) -61.3(2) ? . . . . C(17) Ru(2) C(9) C(10) 175.05(16) ? . . . . C(17) Ru(2) C(9) C(13) 50.2(2) ? . . . . C(9) Ru(2) C(18) O(5) 103(6) ? . . . . C(18) Ru(2) C(9) C(8) -154.88(19) ? . . . . C(18) Ru(2) C(9) C(10) 81.51(18) ? . . . . C(18) Ru(2) C(9) C(13) -43.3(2) ? . . . . C(16) Ru(2) C(17) O(4) 126(12) ? . . . . C(17) Ru(2) C(16) O(3) 30(3) ? . . . . C(16) Ru(2) C(18) O(5) -99(6) ? . . . . C(18) Ru(2) C(16) O(3) 123(3) ? . . . . C(17) Ru(2) C(18) O(5) -0(5) ? . . . . C(18) Ru(2) C(17) O(4) 27(12) ? . . . . Ru(1) C(1) C(2) C(3) 62.2(2) ? . . . . Ru(1) C(1) C(10) C(4) -60.4(2) ? . . . . Ru(1) C(1) C(10) C(9) 117.6(2) ? . . . . C(2) C(1) C(10) Ru(1) 63.4(2) ? . . . . C(2) C(1) C(10) C(4) 3.0(3) ? . . . . C(2) C(1) C(10) C(9) -179.1(2) ? . . . . C(10) C(1) C(2) Ru(1) -63.7(2) ? . . . . C(10) C(1) C(2) C(3) -1.6(3) ? . . . . Ru(1) C(2) C(3) C(4) 61.5(2) ? . . . . C(1) C(2) C(3) Ru(1) -62.1(2) ? . . . . C(1) C(2) C(3) C(4) -0.6(3) ? . . . . Ru(1) C(3) C(4) C(5) -112.1(3) ? . . . . Ru(1) C(3) C(4) C(10) 64.8(2) ? . . . . C(2) C(3) C(4) Ru(1) -62.4(2) ? . . . . C(2) C(3) C(4) C(5) -174.5(3) ? . . . . C(2) C(3) C(4) C(10) 2.4(3) ? . . . . Ru(1) C(4) C(5) C(6) 66.8(4) ? . . . . Ru(1) C(4) C(5) C(11) -106.6(3) ? . . . . Ru(1) C(4) C(10) C(1) 60.8(2) ? . . . . Ru(1) C(4) C(10) C(9) -116.9(3) ? . . . . C(3) C(4) C(5) C(6) 153.4(3) ? . . . . C(3) C(4) C(5) C(11) -20.0(4) ? . . . . C(3) C(4) C(10) Ru(1) -64.2(2) ? . . . . C(3) C(4) C(10) C(1) -3.3(3) ? . . . . C(3) C(4) C(10) C(9) 178.9(3) ? . . . . C(5) C(4) C(10) Ru(1) 112.6(3) ? . . . . C(5) C(4) C(10) C(1) 173.5(3) ? . . . . C(5) C(4) C(10) C(9) -4.3(5) ? . . . . C(10) C(4) C(5) C(6) -22.9(5) ? . . . . C(10) C(4) C(5) C(11) 163.7(3) ? . . . . C(4) C(5) C(6) C(7) 8.7(6) ? . . . . C(11) C(5) C(6) C(7) -178.2(3) ? . . . . C(5) C(6) C(7) Ru(2) -43.3(5) ? . . . . C(5) C(6) C(7) C(8) 36.1(5) ? . . . . C(5) C(6) C(7) C(12) -179.1(3) ? . . . . Ru(2) C(7) C(8) C(9) 59.3(3) ? . . . . C(6) C(7) C(8) Ru(2) -112.3(2) ? . . . . C(6) C(7) C(8) C(9) -53.0(4) ? . . . . C(12) C(7) C(8) Ru(2) 104.9(2) ? . . . . C(12) C(7) C(8) C(9) 164.2(3) ? . . . . Ru(2) C(8) C(9) C(10) 79.5(2) ? . . . . Ru(2) C(8) C(9) C(13) -116.2(2) ? . . . . C(7) C(8) C(9) Ru(2) -60.4(3) ? . . . . C(7) C(8) C(9) C(10) 19.1(5) ? . . . . C(7) C(8) C(9) C(13) -176.6(3) ? . . . . Ru(2) C(9) C(10) Ru(1) -7.7(2) ? . . . . Ru(2) C(9) C(10) C(1) -94.8(2) ? . . . . Ru(2) C(9) C(10) C(4) 82.6(3) ? . . . . C(8) C(9) C(10) Ru(1) -74.3(3) ? . . . . C(8) C(9) C(10) C(1) -161.5(2) ? . . . . C(8) C(9) C(10) C(4) 15.9(4) ? . . . . C(13) C(9) C(10) Ru(1) 121.1(2) ? . . . . C(13) C(9) C(10) C(1) 33.9(4) ? . . . . C(13) C(9) C(10) C(4) -148.6(3) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 O(1) C(1) 3.590(3) ? . 3_565 O(2) C(4) 3.420(4) ? . 2_655 O(2) C(5) 3.269(4) ? . 2_655 O(2) C(6) 3.596(4) ? . 2_655 O(2) C(9) 3.564(4) ? . 2_655 O(2) C(10) 3.568(4) ? . 2_655 O(2) C(12) 3.319(3) ? . 3_666 O(3) O(4) 3.179(3) ? . 3_566 O(3) C(11) 3.566(4) ? . 2_655 O(3) C(12) 3.580(4) ? . 3_666 O(3) C(13) 3.498(3) ? . 2_555 O(4) O(3) 3.179(3) ? . 3_566 O(4) O(4) 2.912(4) ? . 3_566 O(4) C(11) 3.422(4) ? . 1_455 O(4) C(16) 3.246(4) ? . 3_566 O(4) C(17) 3.030(4) ? . 3_566 O(5) C(1) 3.354(3) ? . 3_565 O(5) C(2) 3.238(3) ? . 3_565 C(1) O(1) 3.590(3) ? . 3_565 C(1) O(5) 3.354(3) ? . 3_565 C(1) C(12) 3.501(4) ? . 4_554 C(2) O(5) 3.238(3) ? . 3_565 C(4) O(2) 3.420(4) ? . 2_645 C(5) O(2) 3.269(4) ? . 2_645 C(6) O(2) 3.596(4) ? . 2_645 C(9) O(2) 3.564(4) ? . 2_645 C(10) O(2) 3.568(4) ? . 2_645 C(11) O(3) 3.566(4) ? . 2_645 C(11) O(4) 3.422(4) ? . 1_655 C(12) O(2) 3.319(3) ? . 3_666 C(12) O(3) 3.580(4) ? . 3_666 C(12) C(1) 3.501(4) ? . 4_555 C(13) O(3) 3.498(3) ? . 2_545 C(16) O(4) 3.246(4) ? . 3_566 C(17) O(4) 3.030(4) ? . 3_566 C(17) C(17) 3.531(4) ? . 3_566 Ru(1) H(3) 3.427 ? . 3_665 O(1) H(1) 2.640 ? . 3_565 O(1) H(3) 3.288 ? . 3_665 O(1) H(5) 3.519 ? . 2_555 O(1) H(7) 3.095 ? . 2_655 O(1) H(13) 3.367 ? . 2_555 O(1) H(14) 2.848 ? . 3_565 O(2) H(2) 2.967 ? . 3_665 O(2) H(8) 3.475 ? . 2_655 O(2) H(9) 3.388 ? . 3_666 O(2) H(10) 2.978 ? . 3_666 O(2) H(11) 3.054 ? . 3_666 O(2) H(12) 3.556 ? . 2_655 O(3) H(4) 2.822 ? . 3_666 O(3) H(8) 2.636 ? . 2_655 O(3) H(10) 3.068 ? . 3_666 O(3) H(11) 3.253 ? . 3_666 O(3) H(12) 3.464 ? . 2_555 O(3) H(13) 3.249 ? . 2_555 O(3) H(14) 3.221 ? . 2_555 O(4) H(4) 3.536 ? . 1_455 O(4) H(6) 3.370 ? . 1_455 O(4) H(7) 2.653 ? . 1_455 O(4) H(12) 3.435 ? . 4_555 O(5) H(1) 2.921 ? . 3_565 O(5) H(2) 2.686 ? . 3_565 O(5) H(5) 3.469 ? . 2_555 O(5) H(6) 2.814 ? . 1_455 O(5) H(12) 3.238 ? . 2_555 O(5) H(13) 3.306 ? . 2_555 C(1) H(5) 3.022 ? . 4_554 C(1) H(9) 3.204 ? . 4_554 C(1) H(10) 3.027 ? . 4_554 C(2) H(3) 3.282 ? . 3_665 C(2) H(5) 3.153 ? . 4_554 C(2) H(10) 2.958 ? . 4_554 C(3) H(2) 3.435 ? . 3_665 C(3) H(10) 2.938 ? . 4_554 C(4) H(10) 3.014 ? . 4_554 C(8) H(1) 3.591 ? . 4_555 C(8) H(2) 3.355 ? . 4_555 C(10) H(9) 3.340 ? . 4_554 C(10) H(10) 3.029 ? . 4_554 C(11) H(13) 3.203 ? . 1_655 C(11) H(14) 3.551 ? . 1_655 C(12) H(12) 3.555 ? . 4_555 C(13) H(8) 3.308 ? . 1_455 C(13) H(9) 3.419 ? . 4_554 C(14) H(1) 3.392 ? . 3_565 C(14) H(3) 3.016 ? . 3_665 C(14) H(7) 3.532 ? . 2_655 C(15) H(2) 2.989 ? . 3_665 C(16) H(4) 3.583 ? . 3_666 C(16) H(8) 3.370 ? . 2_655 C(16) H(12) 3.359 ? . 2_555 C(16) H(13) 3.307 ? . 2_555 C(17) H(6) 3.375 ? . 1_455 C(17) H(7) 2.988 ? . 1_455 C(18) H(6) 3.039 ? . 1_455 C(18) H(12) 3.233 ? . 2_555 C(18) H(13) 3.373 ? . 2_555 H(1) O(1) 2.640 ? . 3_565 H(1) O(5) 2.921 ? . 3_565 H(1) C(8) 3.591 ? . 4_554 H(1) C(14) 3.392 ? . 3_565 H(1) H(5) 2.717 ? . 4_554 H(1) H(9) 3.277 ? . 4_554 H(1) H(10) 3.502 ? . 4_554 H(2) O(2) 2.967 ? . 3_665 H(2) O(5) 2.686 ? . 3_565 H(2) C(3) 3.435 ? . 3_665 H(2) C(8) 3.355 ? . 4_554 H(2) C(15) 2.989 ? . 3_665 H(2) H(3) 2.872 ? . 3_665 H(2) H(5) 2.976 ? . 4_554 H(2) H(6) 3.527 ? . 3_665 H(2) H(10) 3.397 ? . 4_554 H(3) Ru(1) 3.427 ? . 3_665 H(3) O(1) 3.288 ? . 3_665 H(3) C(2) 3.282 ? . 3_665 H(3) C(14) 3.016 ? . 3_665 H(3) H(2) 2.872 ? . 3_665 H(3) H(3) 3.502 ? . 3_665 H(3) H(10) 3.362 ? . 4_554 H(4) O(3) 2.822 ? . 3_666 H(4) O(4) 3.536 ? . 1_655 H(4) C(16) 3.583 ? . 3_666 H(4) H(11) 3.187 ? . 3_666 H(5) O(1) 3.519 ? . 2_545 H(5) O(5) 3.469 ? . 2_545 H(5) C(1) 3.022 ? . 4_555 H(5) C(2) 3.153 ? . 4_555 H(5) H(1) 2.717 ? . 4_555 H(5) H(2) 2.976 ? . 4_555 H(6) O(4) 3.370 ? . 1_655 H(6) O(5) 2.814 ? . 1_655 H(6) C(17) 3.375 ? . 1_655 H(6) C(18) 3.039 ? . 1_655 H(6) H(2) 3.527 ? . 3_665 H(6) H(13) 3.464 ? . 1_655 H(6) H(14) 3.510 ? . 1_655 H(7) O(1) 3.095 ? . 2_645 H(7) O(4) 2.653 ? . 1_655 H(7) C(14) 3.532 ? . 2_645 H(7) C(17) 2.988 ? . 1_655 H(7) H(13) 2.914 ? . 1_655 H(8) O(2) 3.475 ? . 2_645 H(8) O(3) 2.636 ? . 2_645 H(8) C(13) 3.308 ? . 1_655 H(8) C(16) 3.370 ? . 2_645 H(8) H(13) 2.765 ? . 1_655 H(8) H(14) 2.979 ? . 1_655 H(9) O(2) 3.388 ? . 3_666 H(9) C(1) 3.204 ? . 4_555 H(9) C(10) 3.340 ? . 4_555 H(9) C(13) 3.419 ? . 4_555 H(9) H(1) 3.277 ? . 4_555 H(9) H(12) 2.733 ? . 4_555 H(9) H(14) 3.485 ? . 4_555 H(10) O(2) 2.978 ? . 3_666 H(10) O(3) 3.068 ? . 3_666 H(10) C(1) 3.027 ? . 4_555 H(10) C(2) 2.958 ? . 4_555 H(10) C(3) 2.938 ? . 4_555 H(10) C(4) 3.014 ? . 4_555 H(10) C(10) 3.029 ? . 4_555 H(10) H(1) 3.502 ? . 4_555 H(10) H(2) 3.397 ? . 4_555 H(10) H(3) 3.362 ? . 4_555 H(11) O(2) 3.054 ? . 3_666 H(11) O(3) 3.253 ? . 3_666 H(11) H(4) 3.187 ? . 3_666 H(11) H(11) 3.123 ? . 3_666 H(12) O(2) 3.556 ? . 2_645 H(12) O(3) 3.464 ? . 2_545 H(12) O(4) 3.435 ? . 4_554 H(12) O(5) 3.238 ? . 2_545 H(12) C(12) 3.555 ? . 4_554 H(12) C(16) 3.359 ? . 2_545 H(12) C(18) 3.233 ? . 2_545 H(12) H(9) 2.733 ? . 4_554 H(13) O(1) 3.367 ? . 2_545 H(13) O(3) 3.249 ? . 2_545 H(13) O(5) 3.306 ? . 2_545 H(13) C(11) 3.203 ? . 1_455 H(13) C(16) 3.307 ? . 2_545 H(13) C(18) 3.373 ? . 2_545 H(13) H(6) 3.464 ? . 1_455 H(13) H(7) 2.914 ? . 1_455 H(13) H(8) 2.765 ? . 1_455 H(14) O(1) 2.848 ? . 3_565 H(14) O(3) 3.221 ? . 2_545 H(14) C(11) 3.551 ? . 1_455 H(14) H(6) 3.510 ? . 1_455 H(14) H(8) 2.979 ? . 1_455 H(14) H(9) 3.485 ? . 4_554 #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================